Cannabis Compound Database: Showing structure for CDB006099 (2-Butyl-4-methoxyphenol)

15936158
  -OEChem-12282222313D

29 29  0     0  0  0  0  0  0999 V2000
    0.7352   -2.5227   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    1.6038    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    0.0286    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.4814   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -0.2317    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.7074    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.4947    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    0.8121    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    1.1183   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    0.5881    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.7186   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.6772   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    1.3051   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    0.7943    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -0.8693    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.4069   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.2736   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    1.4856    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -0.2102    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.8006    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175    2.0500   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    0.3442   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    1.2762   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -2.6998   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -0.9204   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -3.3197   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.5595    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    1.0150   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8266    2.2263   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15936158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
11
22
17
16
5
7
20
14
13
8
19
9
10
18
6
12
1
15
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 0.28
2 -0.36
20 0.15
24 0.15
25 0.15
26 0.45
3 0.14
5 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 9 hydrophobe
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00F32A9E00000002

> <PUBCHEM_MMFF94_ENERGY>
32.4194

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18338236080732891448
10726558 24 18412548699735243622
12138202 97 18060138760244107334
12186901 62 18341620359804798462
12251169 10 12468643841450796904
13024252 1 11891595966859638339
13214271 11 17676211285978671729
13380535 21 18342458102140572099
13380535 76 18339072705690969755
14123255 52 18408882914872677740
14897335 6 18411975828148905667
15775835 57 18260546723338146676
16945 1 18198605791801438635
17834072 32 18409452517989156884
17870717 6 17845114964203755180
18186145 218 17846500365649545520
200 152 14476969982245981164
20645476 183 18261954145424220158
20645477 56 18411701032331935872
20645477 70 16630259073500629820
20671657 53 13470688152833578248
20711983 171 18409164433210050420
20871999 31 18270960270799727540
21499 59 18408879607942662021
21501502 16 18340193099513230683
21524375 3 18335697213261553912
22218785 32 18202003209563517052
23402539 116 18343294890740164708
23402655 69 18128803167700969005
23559900 14 18060137661724243168
2748010 2 17549237673369550683
3071541 37 18339638919655817219
366044 4 18410292514596314976
7364860 26 18127125273606048566
81539 233 18187923919972362787

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.46
1.95
0.82
5.7
1
-0.01
-5.14
2.02
-0.97
0.18
0.36
-0.07
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.077

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006099 (2-Butyl-4-methoxyphenol)

Structure for CDB006099 (2-Butyl-4-methoxyphenol)